2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C37H40F3N7O2 — CID 159073405

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5ccnn6cc(-c7cnn(C)c7)cc56)cc4[C@@H]3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H40F3N7O2/c1-4-44-13-15-45(16-14-44)23-28-6-5-26(17-33(28)37(38,39)40)18-36(48)46-12-10-27-7-8-31(20-32(27)25(46)2)49-35-9-11-41-47-24-29(19-34(35)47)30-21-42-43(3)22-30/h5-9,11,17,19-22,24-25H,4,10,12-16,18,23H2,1-3H3/t25-/m0/s1
InChIKeyJZYGUUBACKVYRT-VWLOTQADSA-N
MW671.77 g/mol
LogP6.37
Rot. Bonds8

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 159073405) has the molecular formula C37H40F3N7O2 and a molecular weight of 671.77 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID159073405
Molecular FormulaC37H40F3N7O2
Molecular Weight671.77 g/mol
Exact Mass671.32
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5ccnn6cc(-c7cnn(C)c7)cc56)cc4[C@@H]3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H40F3N7O2/c1-4-44-13-15-45(16-14-44)23-28-6-5-26(17-33(28)37(38,39)40)18-36(48)46-12-10-27-7-8-31(20-32(27)25(46)2)49-35-9-11-41-47-24-29(19-34(35)47)30-21-42-43(3)22-30/h5-9,11,17,19-22,24-25H,4,10,12-16,18,23H2,1-3H3/t25-/m0/s1
InChIKeyJZYGUUBACKVYRT-VWLOTQADSA-N
XLogP6.37
TPSA71.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.77
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 159073405) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5ccnn6cc(-c7cnn(C)c7)cc56)cc4[C@@H]3C)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is JZYGUUBACKVYRT-VWLOTQADSA-N. The full InChI is InChI=1S/C37H40F3N7O2/c1-4-44-13-15-45(16-14-44)23-28-6-5-26(17-33(28)37(38,39)40)18-36(48)46-12-10-27-7-8-31(20-32(27)25(46)2)49-35-9-11-41-47-24-29(19-34(35)47)30-21-42-43(3)22-30/h5-9,11,17,19-22,24-25H,4,10,12-16,18,23H2,1-3H3/t25-/m0/s1.
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 671.77 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 159073405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).